grain boundary

Chiqun Zhang            Amit Acharya            Saurabh Puri

A generalized disclination (g.disclination) theory [AF15] has been recently introduced that goes beyond treating standard translational and rotational Volterra defects in a continuously distributed defects approach; it is capable of treating the kinematics and dynamics of terminating lines of elastic strain and rotation discontinuities. In this work, a numerical method is developed to solve for the stress and distortion fields of g.disclination systems. Problems of small and finite deformation theory are considered. The fields of a single disclination, a single dislocation treated as a disclination dipole, a tilt grain boundary, a misfitting grain boundary with disconnections, a through twin boundary, a terminating twin boundary, a through grain boundary, a star disclination/penta-twin, a disclination loop (with twist and wedge segments), and a plate, a lenticular, and a needle inclusion are approximated. It is demonstrated that while the far-field topological identity of a dislocation of appropriate strength and a disclination-dipole plus a slip dislocation comprising a disconnection are the same, the latter microstructure is energetically favorable. This underscores the complementary importance of all of topology, geometry, and energetics in understanding defect mechanics. It is established that finite element approximations of fields of interfacial and bulk line defects can be achieved in a systematic and routine manner, thus contributing to the study of intricate defect microstructures in the scientific understanding and predictive design of materials. Our work also represents one systematic way of studying the interaction of (g.)disclinations and dislocations as topological defects, a subject of considerable subtlety and conceptual importance [Mer79, AMK17].

Within the framework of the Cluster of Excellence Engineering of Advanced Materials at the Friedrich-Alexander-Universität Erlangen-Nürnberg the materials modeling group of the Institute for General Material Properties is inviting applications for postdocs in the field of atomistic simulations of mechanical properties.  The research projects will focus on the role of interfaces on the plastic deformation and fracture of nanostructured materials.

http://dx.doi.org/10.1007/s11837-017-2302-1

Abstract

Chiqun Zhang            Amit Acharya

The utility of the notion of generalized disclinations in materials science is discussed within the physical context of modeling interfacial and bulk line defects like defected grain and phase boundaries, dislocations and disclinations. The Burgers vector of a disclination dipole in linear elasticity is derived, clearly demonstrating the equivalence of its stress field to that of an edge dislocation. We also prove that the inverse deformation/displacement jump of a defect line is independent of the cut-surface when its g.disclination strength vanishes. An explicit formula for the displacement jump of a single localized composite defect line in terms of given g.disclination and dislocation strengths is deduced based on the Weingarten theorem for g.disclination theory at finite deformation. The Burgers vector of a g.disclination dipole at finite deformation is also derived.

Abstract:

Any fracture process ultimately involves the rupture of atomic bonds. Processes at the atomic scale therefore critically influence the toughness and overall fracture behavior of materials. Atomistic simulation methods including large-scale molecular dynamics simulations with classical potentials, density functional theory calculations and advanced concurrent multiscale methods have led to new insights e.g.

Prof. Wei Cai at the Mechanical Engineering Department of Stanford University is seeking a postdoctoral researcher to lead a project on the modeling of grain structure evolution in the surface layer under friction.  The major task of this project is the development of a phase field model for grain/sub-grain structure evolution under friction.  It is likely that molecular dynamics and dislocation dynamics simulations would be required as well to obtain a good physical understanding of the process.

MPI für Eisenforschung, Düsseldorf, Department for Microstructure Physics and Alloy Design
Post-Doc or PhD Position: Characterizing and modeling the mechanics of crystalline interfaces

(to appear in International Journal of Fracture; Proceedings of the 5th Intl. Symposium on Defect andMaterial Mechanics)

Amit Acharya and Claude Fressengeas

We study the effects of grain boundary adhesion and grain size on the ductility of thin metal films well bonded to polymer substrates, using finite element method. It is shown that the ductility of polymer-supported metal films increases approximately linearly as the grain boundary adhesion increases, and as the grain size decreases. A rule-of-thumb estimate of the ductility of polymer-supported metal films agrees well with the simulation results.

In press, Scripta Materialia, 2008